(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
| Internal ID | e1db430a-2c5e-44cd-a8d3-2961710dce5f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H66O12/c1-20-10-15-41(36(48)49)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-35-33(29(44)23(43)19-50-35)53-34-32(47)31(46)30(45)24(18-42)51-34/h8,20-21,23-35,42-47H,9-19H2,1-7H3,(H,48,49)/t20-,21+,23+,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1 |
| InChI Key | DWUOJEMDTCMWEH-OLNJNTRWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H66O12 |
| Molecular Weight | 751.00 g/mol |
| Exact Mass | 750.45542754 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7cfbf680-85ac-11ee-9cd1-cd6d3d37e3e3.jpg "2D Structure of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7891 | 78.91% |
| Caco-2 | - | 0.8775 | 87.75% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8567 | 85.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7581 | 75.81% |
| OATP1B3 inhibitior | - | 0.5700 | 57.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6276 | 62.76% |
| BSEP inhibitior | - | 0.6145 | 61.45% |
| P-glycoprotein inhibitior | + | 0.7563 | 75.63% |
| P-glycoprotein substrate | - | 0.6977 | 69.77% |
| CYP3A4 substrate | + | 0.7276 | 72.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.9300 | 93.00% |
| CYP2C9 inhibition | - | 0.8838 | 88.38% |
| CYP2C19 inhibition | - | 0.9101 | 91.01% |
| CYP2D6 inhibition | - | 0.9422 | 94.22% |
| CYP1A2 inhibition | - | 0.8933 | 89.33% |
| CYP2C8 inhibition | + | 0.6951 | 69.51% |
| CYP inhibitory promiscuity | - | 0.9668 | 96.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6254 | 62.54% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9163 | 91.63% |
| Skin irritation | - | 0.6103 | 61.03% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | - | 0.6924 | 69.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6552 | 65.52% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.8434 | 84.34% |
| skin sensitisation | - | 0.8917 | 89.17% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9127 | 91.27% |
| Acute Oral Toxicity (c) | III | 0.7945 | 79.45% |
| Estrogen receptor binding | + | 0.7360 | 73.60% |
| Androgen receptor binding | + | 0.7362 | 73.62% |
| Thyroid receptor binding | - | 0.6194 | 61.94% |
| Glucocorticoid receptor binding | + | 0.6416 | 64.16% |
| Aromatase binding | + | 0.6364 | 63.64% |
| PPAR gamma | + | 0.7086 | 70.86% |
| Honey bee toxicity | - | 0.6884 | 68.84% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6105 | 61.05% |
| Fish aquatic toxicity | + | 0.9411 | 94.11% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.55% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.55% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.14% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.62% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 84.62% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.32% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.30% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.12% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.65% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.41% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101161786 |
| LOTUS | LTS0260296 |
| wikiData | Q104990763 |